Applied Computing for Scientific Discovery

David Williams-Young

DBWY Photo

David Williams-Young

Research Scientist

Computational Research Division

Lawrence Berkeley National Laboratory

1 Cyclotron Road

MS 50F-1645

Berkeley, CA 94720 us

Positions

Research Scientist, Computational Research Division, Berkeley Lab, Feb 2021 - Present
Postdoctoral Fellow, Computational Research Division, Berkeley Lab, July 2018 - Feb 2021.
Postdoctoral Research Associate, Department of Chemistry, University of Washington, May 2018 - July 2018.
Graduate Research Assistant, Department of Chemistry, University of Washington, July 2013 - May 2018.
Graduate Teaching Assistant, Department of Chemistry, University of Washington, September 2013 - May 2017.

Research Interests

High Performance Scientific Computing
Electronic Structure Theory
Krylov Solvers and Topological Approaches to the Eigenvalue Problem
Nonlinear Optimization

Education

Doctor of Philosophy (PhD): Chemistry
2013-2018, University of Washington, Seattle, WA, USA
Bachelor of Science (BS): Chemistry / Mathematics
2009-2013, The Indiana University of Pennsylvania, Indiana, PA, USA

Publications

For a complete list see here.

Journal Articles

Karol Kowalski, Raymond Bair, Nicholas P. Bauman, Jeffery S. Boschen, Eric… more authors » "From NWChem to NWChemEx: Evolving with the Computational Chemistry Landscape", Chemical Reviews, March 31, 2021, doi: 10.1021/acs.chemrev.0c00998

D. B. Williams-Young, W. A. de Jong, H. J. J. van Dam and C. Yang, "On the Efficient Evaluation of the Exchange Correlation Potential on Graphics Processing Unit Clusters", Frontiers in Chemistry, December 10, 2020, 8:951, doi: 10.3389/fchem.2020.581058

C. Yang, J. Brabec, L. Veis, D. B. Williams-Young, K. Kolwaski, "Solving Coupled Cluster Equations by the Newton Krylov Method", Frontiers in Chemistr, December 10, 2020, 8:987, doi: 10.3389/fchem.2020.590184

D. B. Williams-Young, P. G. Beckman, C. Yang, "A Shift Selection Strategy for Parallel Shift-Invert Spectrum Slicing in Symmetric Self-Consistent Eigenvalue Computatio", ACM Tran. Math Software, October 1, 2020, 46, doi: 10.1145/3409571

B. Peng, R. Van Beeumen, D.B. Williams-Young, K. Kowalski, C. Yang, "Approximate Green’s function coupled cluster method employing effective dimension reduction", Journal of Chemical Theory and Computation, 2019, 15:3185-3196, doi: 10.1021/acs.jctc.9b00172

Shichao Sun, David B. Williams-Young, Torin F. Stetina, Xiaosong Li, "Generalized Hartree-Fock with a Non-perturbative Treatment of Strong Magnetic Fields: Application to Molecular Spin Phase Transitions", Journal of Chemical Theory and Computation, 2018, 51:348-356, doi: 10.1021/acs.jctc.8b01140

Alessio Petrone, David B. Williams-Young, Shichao Sun, F. Stetina, Xiaosong Li, "An Efficient Implementation of Two-Component Relativistic Density Functional Theory with Torque-Free Auxiliary Variables", European Physical Journal B, 2018, 91:169, doi: 10.1140/epjb/e2018-90170-1

J. M. Kasper, D. B. Williams-Young, E. Vecharynski, C. Yang, X. Li, "A Well-Tempered Hybrid Method for Solving Challenging Time-Dependent Density Functional Theory (TDDFT) Systems", J. Chem. Theory Comput., March 16, 2018, 14:2034–2041, doi: 10.1021/acs.jctc.8b00141

Patrick J. Lestrange, David B. Williams-Young, Alessio Petrone, Carlos A. Jimenez-Hoyos, Xiaosong Li, "Efficient Implementation of Variation after Projection Generalized Hartree-Fock", Journal of Chemical Theory and Computation, 2018, 14:588-596, doi: 10.1021/acs.jctc.7b00832

Matthew S. Barclay, Timothy J. Quincy, David B. Williams-Young, Marco… more authors » "Accurate Assignments of Excited-State Resonance Raman Spectra: A Benchmark Study Combining Experiment and Theory", Journal of Physical Chemistry A, 2017, 121:7937-7946, doi: 10.1021/acs.jpca.7b09467

R. Van Beeumen, D.B. Williams-Young, J.M. Kasper, C. Yang, E.G. Ng, X. Li, "Model order reduction algorithm for estimating the absorption spectrum", Journal of Chemical Theory and Computation, 2017, 13:4950-4961, doi: 10.1021/acs.jctc.7b00402

Alessio Petrone, David B. Williams-Young, David B. Lingerfelt, Xiaosong Li, "Ab Initio Transient Raman Analysis", Journal of Physical Chemistry A, 2017, 121:3958-3965, doi: 10.1021/acs.jpca.7b02905

Franco Egidi, David B. Williams-Young, Alberto Baiardi, Julien Bloino,… more authors » "Effective Inclusion of MEchanical and Electrical Anharmonivity in Excited Electronic States: VPT2-TDDFT Route", Journal of Chemical Theory and Computation, 2017, 13:2789-2803, doi: 10.1021/acs.jctc.7b00218

Alessio Petrone, David Lingerfelt, David Williams-Young, Xiaosong Li, "Ab Initio Transient Vibrational Spectral Analysis", Journal of Physical Chemistry Letters, 2016, 7:4501-4508, doi: 10.1021/acs.jpclett.6b02292

David Bruce Williams-Young, Joshua J. Goings, Xiaosong Li, "Accelerating Real-Time Time-Dependent Density Functional Theory with a Non-Recursive Chebyshev Expansion of the Quantum Propagator", Journal of Chemical Theory and Computation, 2016, 12:5333-5338, doi: 10.1021/acs.jctc.6b00693

David Bruce Williams-Young, Franco Egidi, Xiaosong Li, "Relativistic Particle-Particle Tamm-Dancoff Approximation", Journal of Chemical Theory and Computation, 2016, 12:5379-5384, doi: 10.1021/acs.jctc.6b00833

David Lingerfelt, David Bruce Williams-Young, Alessio Petrone, Xiaosong Li, "Direct Ab Initio (Meta-)Surface-Hopping Dynamics", Journal of Chemical Theory and Computation, 2016, 12:935-945, doi: 10.1021/acs.jctc.5b00697

Conference Papers

Jean Luca Bez, Houjun Tang, Bing Xie, David Williams-Young, Rob Latham,… more authors » "I/O Bottleneck Detection and Tuning: Connecting the Dots using Interactive Log Analysis", 2021 IEEE/ACM Sixth International Parallel Data Systems Workshop (PDSW), January 1, 2021, 15-22, doi: 10.1109/PDSW54622.2021.00008

D. B. Williams-Young, C. Yang, "Parallel Shift-Invert Spectrum Slicing on Distributed Architectures with GPU Accelerators", ICPP20, ACM, August 1, 2020, 1-11, doi: https://doi.org/10.1145/3404397.3404416

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